Dataset for manuscript "Consequences of the failure of equipartition for the p-V behavior of liquid water and the hydration free energy components of a small protein"
- Asthagiri, Dilipkumar N | Oak Ridge National Laboratory
- Valiya Parambathu, Arjun | University of Delaware, Newark
- Beck, Thomas L | Oak Ridge National Laboratory
Description
Funding Resources
DOE Contract Number
DE-AC05-00OR22725Originating Research Organization
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)Sponsoring Organization
Office of Science (SC)Project Identifier
STF006Related Resources
- IsSupplementTo (DOI): https://doi.org/10.48550/arXiv.2412.03448
- IsSupplementTo (DOI): https://doi.org/10.1039/D4SC08437C
Details
DOI
10.13139/OLCF/2480346Release Date
December 12, 2024Dataset
Dataset Type
ND Numeric DataSoftware
MDAnalysis package (Python) for interpreting binary trajectoryAcknowledgements
Users should acknowledge the OLCF in all publications and presentations that speak to work performed on OLCF resources:
This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725.
Category
- 74 ATOMIC AND MOLECULAR PHYSICS,
- 59 BASIC BIOLOGICAL SCIENCES,
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Keywords
- Molecular Dynamics,
- statistical mechanics,
- Thermodynamics